| SpectraBase Spectrum ID |
3kkP3yS6v6P |
| Name |
TG 11:0_26:1_36:8 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1138.986741900 u |
| Formula |
C76H130O6 |
| InChI |
InChI=1S/C76H130O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-18-15-12-9-6-3)82-76(79)70-67-64-61-58-56-54-52-50-48-46-43-32-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,28-31,34-35,37-38,40-41,44-45,73H,4-6,8-9,11-15,17-18,20-22,24,26-27,32-33,36,39,42-43,46-72H2,1-3H3/b10-7-,19-16-,25-23-,30-28-,31-29-,35-34-,38-37-,41-40-,45-44- |
| InChIKey |
XFWXIYJHHUILOP-CFIMGVJGNA-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)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/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 |
