| SpectraBase Spectrum ID |
7NBOYh2tsdR |
| Name |
TG 21:1_24:4_26:4 |
| 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/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-39-40-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-42-33-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-30,33-36,38,71H,4-6,9,12-15,18,21-24,27,31-32,37,39-70H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,33-30-,36-34-,38-35- |
| InChIKey |
NMGQQWWOQHYTBO-QFCFINALNA-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)OCC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCC\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 |
