| SpectraBase Spectrum ID |
JdXXwyOZQZG |
| Name |
TG 18:1_20:5_30:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1072.939791707 u |
| Formula |
C71H124O6 |
| InChI |
InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-40-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-31,42,44,47,53,56,68H,4-7,9-10,12-16,18-19,21-25,28,32-41,43,45-46,48-52,54-55,57-67H2,1-3H3/b11-8-,20-17-,29-26-,31-30-,42-27-,47-44-,56-53- |
| InChIKey |
ROPKWCPDSJULCP-AQXLKVFLNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)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 |
