| SpectraBase Spectrum ID |
A6U6qqnMWWl |
| Name |
TG 21:1_22:0_24:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1058.924141642 u |
| Formula |
C70H122O6 |
| InChI |
InChI=1S/C70H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,30,33-35,39,42,48,51,67H,4-6,8-9,11-15,17-18,20-24,26-27,29,31-32,36-38,40-41,43-47,49-50,52-66H2,1-3H3/b10-7-,19-16-,28-25-,33-30-,35-34-,42-39-,51-48- |
| InChIKey |
MFBDRPYCKAHJDF-JFAXHDERNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CCCCCCCCC)COC(=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 |
