| SpectraBase Spectrum ID |
Kltgzg52Zdv |
| Name |
TG O-22:4_14:1_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
856.694476057 u |
| Formula |
C57H92O5 |
| InChI |
InChI=1S/C57H92O5/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-35-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-36-33-31-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-29,31,36,38,44,47,55H,4-6,9,12-14,21-23,27,30,32-35,37,39-43,45-46,48-54H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,31-25-,38-36-,47-44- |
| InChIKey |
FGXQODPNOPQVGX-QYAHZBINNA-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 |
CCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=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 |
