| SpectraBase Spectrum ID |
EnEhb4G6iuX |
| Name |
TG 18:5_24:2_26:1 |
| 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/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-37-38-40-43-46-49-52-55-58-61-64-70(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)65-62-59-56-53-50-47-44-41-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,23,26-27,30-33,42,48,51,57,60,68H,4-8,10-11,13-17,19-20,22,24-25,28-29,34-41,43-47,49-50,52-56,58-59,61-67H2,1-3H3/b12-9-,21-18-,26-23-,32-30-,33-31-,42-27-,51-48-,60-57- |
| InChIKey |
AXPKJWLKNHTTCG-LAORLXCGNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
