| SpectraBase Spectrum ID |
8JwtYwbsi7i |
| Name |
TG 13:1_16:3_36:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1026.861541385 u |
| Formula |
C68H114O6 |
| InChI |
InChI=1S/C68H114O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-25,27-28,30-31,44,47,65H,4-6,9,13-14,18,21-23,26,29,32-43,45-46,48-64H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,25-24-,28-27-,31-30-,47-44- |
| InChIKey |
GRBNMLFHSQFUHL-AOECYYLCNA-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 |
CCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
