| SpectraBase Spectrum ID |
3V91WdzRmn1 |
| Name |
TG 20:3_21:1_30:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1110.955441771 u |
| Formula |
C74H126O6 |
| InChI |
InChI=1S/C74H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-42-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-43-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-30,32-34,36-37,71H,4-6,8,11,13-15,17,20,22-24,26,31,35,38-70H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,32-29-,34-33-,37-36- |
| InChIKey |
VAYSJBLSMNNIHQ-YGLQBMGENA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=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 |
