| SpectraBase Spectrum ID |
5vni8Ykktlj |
| Name |
TG 13:1_24:6_34:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1106.924141642 u |
| Formula |
C74H122O6 |
| InChI |
InChI=1S/C74H122O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-51-49-47-45-42-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-32,42,47,49,53,56,71H,4-6,9,13-14,18,21-23,28-29,33-41,43-46,48,50-52,54-55,57-70H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,42-31-,49-47-,56-53- |
| InChIKey |
DIFMOXIHJQVBGB-HMFJJUNQNA-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/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC\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/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
