| SpectraBase Spectrum ID |
CLzxNxH4eZh |
| Name |
TG 22:5_24:1_26:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1131.018042029 u |
| Formula |
C75H134O6 |
| InChI |
InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-39-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-40-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,32,35,40,43,49,52,72H,4-8,10-11,13-17,19-20,22-26,28-29,31,33-34,36-39,41-42,44-48,50-51,53-71H2,1-3H3/b12-9-,21-18-,30-27-,35-32-,43-40-,52-49- |
| InChIKey |
MXUDPXJCZFLKFO-BTDYYPMXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
