| SpectraBase Spectrum ID |
6nMgOUIgzQR |
| Name |
TG 9:0_20:5_22:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
836.689390676 u |
| Formula |
C54H92O6 |
| InChI |
InChI=1S/C54H92O6/c1-4-7-10-13-16-18-20-22-24-26-27-29-30-32-34-36-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-15-12-9-6-3)60-54(57)48-45-42-39-37-35-33-31-28-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,22-25,31,33,37,39,51H,4-7,9-10,12-16,18,20-21,26-30,32,34-36,38,40-50H2,1-3H3/b11-8-,19-17-,24-22-,25-23-,33-31-,39-37- |
| InChIKey |
DQVUPTYRVMOAIF-WUAKWBEQNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\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 |
