| SpectraBase Spectrum ID |
9ECRb4GzSW2 |
| Name |
TG 16:2_18:4_32:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1038.861541385 u |
| Formula |
C69H114O6 |
| InChI |
InChI=1S/C69H114O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-41-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-27,29-30,41,48,51,66H,4-6,9,13-14,18,22-23,28,31-40,42-47,49-50,52-65H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,30-29-,41-26-,51-48- |
| InChIKey |
AYKBLHVIWXRFAZ-WWSLRYEJNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |
