| SpectraBase Spectrum ID |
F7eYptCRbXY |
| Name |
TG O-22:1_8:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
754.647525864 u |
| Formula |
C49H86O5 |
| InChI |
InChI=1S/C49H86O5/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-38-41-44-52-45-47(54-49(51)43-40-36-12-9-6-3)46-53-48(50)42-39-37-34-32-30-28-20-18-16-14-11-8-5-2/h8,11,16,18,21-22,28,30,34,37,47H,4-7,9-10,12-15,17,19-20,23-27,29,31-33,35-36,38-46H2,1-3H3/b11-8-,18-16-,22-21-,30-28-,37-34- |
| InChIKey |
TZUOHEPLDUCOSO-UHDSOWDNNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
