| SpectraBase Spectrum ID |
7F5EQDZJqPG |
| Name |
TG 18:5_21:2_26:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1028.877191449 u |
| Formula |
C68H116O6 |
| InChI |
InChI=1S/C68H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-38-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-37-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,20-21,23,27,29-32,39,45,48,54,57,65H,4-8,10-11,13-17,19,22,24-26,28,33-38,40-44,46-47,49-53,55-56,58-64H2,1-3H3/b12-9-,21-18-,23-20-,31-29-,32-30-,39-27-,48-45-,57-54- |
| InChIKey |
YOGGMZNIZDVBDX-WQZCCKCENA-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)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
