| SpectraBase Spectrum ID |
3A8jzQwH3QG |
| Name |
TG 18:5_22:1_28:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1070.924141642 u |
| Formula |
C71H122O6 |
| InChI |
InChI=1S/C71H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-64-70(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)65-62-59-56-53-50-47-44-41-38-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25-27,29-30,32,42,48,51,57,60,68H,4-8,10-11,13-17,19-20,23-24,28,31,33-41,43-47,49-50,52-56,58-59,61-67H2,1-3H3/b12-9-,21-18-,25-22-,29-26-,32-30-,42-27-,51-48-,60-57- |
| InChIKey |
MMJKDDNHXWDSFK-ZSPZCEOSNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)COC(=O)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 |
