| SpectraBase Spectrum ID |
Mj0v91d0Q7 |
| Name |
TG 16:1_20:5_30:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1046.924141642 u |
| Formula |
C69H122O6 |
| InChI |
InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-28-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,28,42,45,51,54,66H,4-7,9-10,12-16,18-19,22-23,25,27,29-41,43-44,46-50,52-53,55-65H2,1-3H3/b11-8-,20-17-,24-21-,28-26-,45-42-,54-51- |
| InChIKey |
ZXBFQECVEVMSFG-MLUMOWCXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\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 |
