| SpectraBase Spectrum ID |
96myeRBsD2X |
| Name |
TG 17:2_17:2_21:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
894.767640998 u |
| Formula |
C58H102O6 |
| InChI |
InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h14-15,17-18,23-24,26-29,55H,4-13,16,19-22,25,30-54H2,1-3H3/b17-14-,18-15-,26-23-,27-24-,29-28- |
| InChIKey |
UDWMEPNTXUOPHZ-ILQRUMGANA-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/CCCCCCCCCC(=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 |
