| SpectraBase Spectrum ID |
LoCmFJTuiFL |
| Name |
TG 12:0_16:3_28:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
910.798941127 u |
| Formula |
C59H106O6 |
| InChI |
InChI=1S/C59H106O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-22-20-17-14-11-8-5-2/h8,11,17,20,25-26,35,38,56H,4-7,9-10,12-16,18-19,21-24,27-34,36-37,39-55H2,1-3H3/b11-8-,20-17-,26-25-,38-35- |
| InChIKey |
GDGUUMGHZMECMU-QOYRSHJTNA-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 |
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
