| SpectraBase Spectrum ID |
KKRXc8YVdof |
| Name |
TG 16:3_16:3_34:9 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1028.783291063 u |
| Formula |
C69H104O6 |
| InChI |
InChI=1S/C69H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-44-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-32,34-35,37-38,40-41,43-48,66H,4-6,13-15,22-24,27,30,33,36,39,42,49-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,46-43-,47-45-,48-44- |
| InChIKey |
PMHAIEFJUALGJA-IEECXZRJNA-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+NH4]+ |
| SMILES |
CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |
