| SpectraBase Spectrum ID |
IaM7ZWKuu3J |
| Name |
TG O-20:5_16:3_18:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
860.725776186 u |
| Formula |
C57H96O5 |
| InChI |
InChI=1S/C57H96O5/c1-4-7-10-13-16-19-22-25-27-28-29-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-33-30-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,29,31-32,36-37,40,55H,4-6,8,11,13-15,17,20,22-24,26,28,30,33-35,38-39,41-54H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-29-,36-32-,40-37- |
| InChIKey |
KUCKMFBNOSJRIP-QCJAHHILNA-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(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
