| SpectraBase Spectrum ID |
KI5hmOBctd0 |
| Name |
TG 11:0_20:3_21:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
854.736340870 u |
| Formula |
C55H98O6 |
| InChI |
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-18-15-12-9-6-3)61-55(58)49-46-43-40-37-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24-27,52H,4-7,9-10,12-16,18-19,21-23,28-51H2,1-3H3/b11-8-,20-17-,26-24-,27-25- |
| InChIKey |
DQJAFEZQRJOODR-KYMFZGOCNA-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 |
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC\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 |
