| SpectraBase Spectrum ID |
8d4KTawm4mZ |
| Name |
TG 18:4_24:4_32:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1144.939791707 u |
| Formula |
C77H124O6 |
| InChI |
InChI=1S/C77H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-42-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-34,36-37,42,48,54,57,74H,4-6,13-15,22-24,30-31,35,38-41,43-47,49-53,55-56,58-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,37-36-,42-33-,48-27-,57-54- |
| InChIKey |
QSXAIESKLMXWKJ-LZUKDIJJNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCC\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 |
