| SpectraBase Spectrum ID |
IeBeiWE3nWN |
| Name |
TG O-22:1_12:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
836.725776186 u |
| Formula |
C55H96O5 |
| InChI |
InChI=1S/C55H96O5/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-31-33-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-36-18-15-12-9-6-3)52-59-54(56)48-45-42-39-37-34-32-30-24-22-20-17-14-11-8-5-2/h8,11,17,20,23-25,30,34,37,42,45,53H,4-7,9-10,12-16,18-19,21-22,26-29,31-33,35-36,38-41,43-44,46-52H2,1-3H3/b11-8-,20-17-,25-23-,30-24-,37-34-,45-42- |
| InChIKey |
ZEAMHXGFMWQHOT-GOWWJUJUNA-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 |
CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCC\C=C/CCCCCCCC)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 |
