| SpectraBase Spectrum ID |
7KiX77lo6vT |
| Name |
TG 18:4_20:4_32:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1096.939791707 u |
| Formula |
C73H124O6 |
| InChI |
InChI=1S/C73H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-31,44,46,49-50,53,70H,4-7,10,13-16,19,22-25,28,32-43,45,47-48,51-52,54-69H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,31-30-,44-27-,49-46-,53-50- |
| InChIKey |
DVBRQSSTTXSWDR-ZEFSDNEKNA-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/CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\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 |
