| SpectraBase Spectrum ID |
3rT8S8ilSJY |
| Name |
TG 10:0_21:2_25:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
914.830241256 u |
| Formula |
C59H110O6 |
| InChI |
InChI=1S/C59H110O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-33-34-36-38-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-15-12-9-6-3)65-59(62)53-50-47-44-41-39-37-35-32-27-25-23-21-19-17-14-11-8-5-2/h19,21,25,27,56H,4-18,20,22-24,26,28-55H2,1-3H3/b21-19-,27-25- |
| InChIKey |
MTLPTKPISBITTO-YNYOFIIJNA-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+Na]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
