| SpectraBase Spectrum ID |
9XQta8zz8vq |
| Name |
TG 21:1_21:1_28:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1098.955441771 u |
| Formula |
C73H126O6 |
| InChI |
InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-43-45-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-46-42-33-30-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-41-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28-30,32-35,37-38,40,43,70H,4-6,8-9,11-15,17-18,20-24,26-27,31,36,39,41-42,44-69H2,1-3H3/b10-7-,19-16-,28-25-,32-29-,33-30-,35-34-,38-37-,43-40- |
| InChIKey |
XKEOHMRCCKZKFZ-IOWJYNANNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
