| SpectraBase Spectrum ID |
DuiSXGSeeC3 |
| Name |
TG 18:5_22:2_26:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1042.892841514 u |
| Formula |
C69H118O6 |
| InChI |
InChI=1S/C69H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-36-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,32,40,46,49,55,58,66H,4-8,10-11,13-16,19,22-25,28,31,33-39,41-45,47-48,50-54,56-57,59-65H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,32-30-,40-27-,49-46-,58-55- |
| InChIKey |
LCOUOWLMUDLBPT-WAQCVCLDNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
