| SpectraBase Spectrum ID |
3izXPDlQYqx |
| Name |
TG 18:0_18:5_28:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1016.877191449 u |
| Formula |
C67H116O6 |
| InChI |
InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-39-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27,29-30,39,46,49,55,58,64H,4-8,10-11,13-17,19-20,23-24,26,28,31-38,40-45,47-48,50-54,56-57,59-63H2,1-3H3/b12-9-,21-18-,25-22-,30-29-,39-27-,49-46-,58-55- |
| InChIKey |
ACEDKCCAFJBPPC-VAEILOGXNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)OC(=O)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 |
