| SpectraBase Spectrum ID |
BCOnpexFNNr |
| Name |
TG 21:1_21:1_30:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1133.033692093 u |
| Formula |
C75H136O6 |
| InChI |
InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-44-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-32-29-26-23-20-17-14-11-8-5-2/h22,25,29-34,36-37,72H,4-21,23-24,26-28,35,38-71H2,1-3H3/b25-22-,32-29-,33-30-,34-31-,37-36- |
| InChIKey |
DKOSEPRTVLRQCS-CUDGEDCDNA-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)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
